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ENAMINE-ZINC03187603

 MMsINC code: MMs01299924
Type: Neutral
Formula: C16H12Cl2N2OS
SMILES:   Clc1cc(cc(Cl)c1)C(=O)Nc1sc2c(CCCC2)c1C#N
InChI:   InChI=1/C16H12Cl2N2OS/c17-10-5-9(6-11(18)7-10)15(21)20-16-13(8-19)12-3-1-2-4-14(12)22-16/h5-7H,1-4H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=56.5619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.257 g/mol  logS: -6.2282  SlogP: 5.05762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01323  Sterimol/B1: 2.92534  Sterimol/B2: 2.97704  Sterimol/B3: 3.07193
  Sterimol/B4: 6.92658  Sterimol/L: 16.348 
 
 Surface and Volume Properties
  Accessible surface: 558.626  Positive charged surface: 252.277  Negative charged surface: 306.349  Volume: 299.5
  Hydrophobic surface: 460.402  Hydrophilic surface: 98.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.